(4aS,5S)-3-(2-chlorophenyl)-N-cyclohexyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C26H29ClF3N3O — CID 98624034

IUPAC(4aS,5S)-3-(2-chlorophenyl)-N-cyclohexyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESO=C(NC1CCCCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccccc3Cl)C[C@H]12
InChIInChI=1S/C26H29ClF3N3O/c27-21-8-4-5-9-23(21)32-12-13-33-22-11-10-18(26(28,29)30)14-17(22)15-20(24(33)16-32)25(34)31-19-6-2-1-3-7-19/h4-5,8-11,14,19-20,24H,1-3,6-7,12-13,15-16H2,(H,31,34)/t20-,24+/m0/s1
InChIKeyLVHIRJKWYNHJIR-GBXCKJPGSA-N
MW491.99 g/mol
LogP5.68
Rot. Bonds3

About (4aS,5S)-3-(2-chlorophenyl)-N-cyclohexyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aS,5S)-3-(2-chlorophenyl)-N-cyclohexyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 98624034) has the molecular formula C26H29ClF3N3O and a molecular weight of 491.99 g/mol. Its IUPAC name is (4aS,5S)-3-(2-chlorophenyl)-N-cyclohexyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aS,5S)-3-(2-chlorophenyl)-N-cyclohexyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID98624034
Molecular FormulaC26H29ClF3N3O
Molecular Weight491.99 g/mol
Exact Mass491.20
IUPAC Name(4aS,5S)-3-(2-chlorophenyl)-N-cyclohexyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESO=C(NC1CCCCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccccc3Cl)C[C@H]12
InChIInChI=1S/C26H29ClF3N3O/c27-21-8-4-5-9-23(21)32-12-13-33-22-11-10-18(26(28,29)30)14-17(22)15-20(24(33)16-32)25(34)31-19-6-2-1-3-7-19/h4-5,8-11,14,19-20,24H,1-3,6-7,12-13,15-16H2,(H,31,34)/t20-,24+/m0/s1
InChIKeyLVHIRJKWYNHJIR-GBXCKJPGSA-N
XLogP5.68
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.99
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4aS,5S)-3-(2-chlorophenyl)-N-(cyclopropylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98623541
(4aS,5S)-3-benzyl-N-cyclohexyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98624140
(4aR,5S)-3-(2-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123561
3-(2-chlorophenyl)-N-[(2-fluorophenyl)methyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42801190
N-cyclohexyl-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803602
N-(2-piperidin-1-ylethyl)-3-pyrimidin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803704
3-(4-chlorophenyl)-N-ethyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42801084
(4aS,5S)-N-(4-fluorophenyl)-3-phenyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98624276
(4aS,5S)-N-benzyl-8-(trifluoromethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 99732433
(4aS,5R)-3-(2-cyanophenyl)-N-(3-methylbutyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123637
(4aS,5S)-N-(2-methylpropyl)-3-phenyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123578
(4aS,5S)-N-[(2S)-butan-2-yl]-3-phenyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119381

Frequently Asked Questions

What is the IUPAC name of (4aS,5S)-3-(2-chlorophenyl)-N-cyclohexyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (4aS,5S)-3-(2-chlorophenyl)-N-cyclohexyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 98624034) is (4aS,5S)-3-(2-chlorophenyl)-N-cyclohexyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aS,5S)-3-(2-chlorophenyl)-N-cyclohexyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aS,5S)-3-(2-chlorophenyl)-N-cyclohexyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is O=C(NC1CCCCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccccc3Cl)C[C@H]12.
What is the InChIKey of (4aS,5S)-3-(2-chlorophenyl)-N-cyclohexyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is LVHIRJKWYNHJIR-GBXCKJPGSA-N. The full InChI is InChI=1S/C26H29ClF3N3O/c27-21-8-4-5-9-23(21)32-12-13-33-22-11-10-18(26(28,29)30)14-17(22)15-20(24(33)16-32)25(34)31-19-6-2-1-3-7-19/h4-5,8-11,14,19-20,24H,1-3,6-7,12-13,15-16H2,(H,31,34)/t20-,24+/m0/s1.
What are the key properties of (4aS,5S)-3-(2-chlorophenyl)-N-cyclohexyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aS,5S)-3-(2-chlorophenyl)-N-cyclohexyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 491.99 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-3-(2-chlorophenyl)-N-cyclohexyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 98624034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).